vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.22 08:01:59 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.663 0.001- 3 2.77 7 2.77 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.411 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.160 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 10 2.78 16 2.78 20 2.78 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80 29 2.81 8 0.161 0.163 0.001- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.80 24 2.80 23 2.81 9 0.911 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.78 12 2.78 16 2.78 20 2.79 17 2.80 28 2.80 11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.79 28 2.80 26 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 38 2.77 36 2.77 21 2.77 40 2.77 19 2.77 30 2.77 20 2.77 28 2.78 18 2.78 1 2.80 10 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 17 2.78 24 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.77 38 2.77 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.81 20 0.994 0.496 0.079- 34 2.75 35 2.77 36 2.77 17 2.77 18 2.77 28 2.77 27 2.78 22 2.78 24 2.78 5 2.78 16 2.79 10 2.79 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 22 2.77 38 2.77 30 2.77 37 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.78 20 2.78 39 2.78 15 2.79 8 2.80 16 2.80 23 0.244 0.996 0.080- 39 2.76 45 2.76 19 2.77 21 2.77 22 2.77 24 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.81 24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 32 2.77 22 2.77 18 2.78 44 2.78 20 2.78 46 2.78 6 2.79 8 2.80 5 2.80 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 19 2.77 42 2.77 29 2.78 14 2.80 7 2.80 3 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 12 2.80 4 2.80 3 2.80 27 0.244 0.495 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 22 2.77 31 2.77 20 2.78 14 2.79 12 2.79 16 2.79 28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 31 2.77 18 2.77 32 2.78 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77 32 2.77 9 2.79 11 2.80 13 2.80 31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 29 2.77 37 2.77 21 2.77 27 2.77 25 2.77 22 2.78 13 2.79 14 2.80 15 2.80 32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 24 2.77 23 2.77 30 2.77 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78 42 2.78 49 2.79 35 2.79 50 2.82 34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.82 35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 20 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.83 36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 20 2.77 38 2.77 44 2.77 34 2.77 40 2.79 58 2.82 64 2.82 37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.76 42 2.77 48 2.77 21 2.77 31 2.77 38 2.78 39 2.78 50 2.80 56 2.81 52 2.81 38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 23 2.76 33 2.76 45 2.77 21 2.77 35 2.77 38 2.77 46 2.78 22 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 48 2.76 28 2.76 37 2.76 17 2.77 38 2.77 55 2.77 47 2.77 34 2.78 36 2.79 56 2.81 54 2.81 41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78 19 2.78 45 2.78 64 2.80 60 2.83 42 0.579 0.328 0.158- 44 2.75 29 2.76 48 2.77 41 2.77 37 2.77 31 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.82 52 2.82 43 0.328 0.577 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 53 2.80 49 2.81 44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.76 29 2.76 41 2.77 46 2.77 36 2.77 24 2.78 18 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.829 0.158- 26 2.76 46 2.76 23 2.76 39 2.77 19 2.77 38 2.77 47 2.77 62 2.78 41 2.78 43 2.79 61 2.80 63 2.82 46 0.078 0.077 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78 24 2.78 57 2.79 63 2.81 59 2.81 47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 26 2.78 28 2.79 32 2.79 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78 47 2.78 59 2.80 52 2.81 54 2.81 49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81 51 2.81 50 0.412 0.159 0.237- 56 2.76 61 2.76 49 2.76 51 2.77 52 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.77 34 2.79 53 2.80 55 2.81 49 2.81 52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81 42 2.82 53 0.162 0.658 0.237- 47 2.78 49 2.78 62 2.79 51 2.80 55 2.80 54 2.80 63 2.80 43 2.80 34 2.82 54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81 40 2.81 55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.80 34 2.80 51 2.81 56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 37 2.81 40 2.81 57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.83 58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.82 35 2.82 59 0.911 0.160 0.237- 52 2.76 57 2.76 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 44 2.81 46 2.81 60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82 41 2.83 61 0.411 0.911 0.237- 50 2.76 62 2.76 56 2.77 57 2.77 64 2.77 63 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.662 0.236- 66 2.30 64 2.75 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 53 2.79 43 2.79 49 2.80 63 0.161 0.911 0.238- 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 38 2.81 36 2.82 65 0.585 0.351 0.328- 71 1.00 66 2.09 66 0.453 0.557 0.307- 69 1.01 65 2.09 62 2.30 67 0.241 0.508 0.331- 70 1.00 68 1.56 68 0.108 0.655 0.331- 70 0.96 67 1.56 69 0.430 0.586 0.340- 66 1.01 70 0.154 0.570 0.313- 68 0.96 67 1.00 71 0.603 0.343 0.362- 65 1.00 72 0.342 0.454 0.382- 73 0.461 0.477 0.382- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660358290 0.662810300 0.000915740 0.410522220 0.912973700 0.000706990 0.410566130 0.663009600 0.001123220 0.160495780 0.912833740 0.001325400 0.910230800 0.412768420 0.000952140 0.910773770 0.162528520 0.001209240 0.660565780 0.412887780 0.001099870 0.160588510 0.162646300 0.000675340 0.910577130 0.912892390 0.001491040 0.910172140 0.663098100 0.000870860 0.660312900 0.912911250 0.000977090 0.160592830 0.662944160 0.001077820 0.660580200 0.162728150 0.001098880 0.410842640 0.412721590 0.001155060 0.410648910 0.162595030 0.000969030 0.160581000 0.412708040 0.000791980 0.743844790 0.745752780 0.079888920 0.743826870 0.495403220 0.080136430 0.493922030 0.746002430 0.079952510 0.993752090 0.495647980 0.079457200 0.494075610 0.995528990 0.080070050 0.244190150 0.245299000 0.079652360 0.244436150 0.995518060 0.079939490 0.994263650 0.244770910 0.079891340 0.494165750 0.495688350 0.080149180 0.244017010 0.745416940 0.080321810 0.244210420 0.495426200 0.079730390 0.994323010 0.745442660 0.080196530 0.744584120 0.245040090 0.080137720 0.743986060 0.995547700 0.080235050 0.494459250 0.245358520 0.080070350 0.994835550 0.994306160 0.080759950 0.328449680 0.327268670 0.157214850 0.077400740 0.577478900 0.156807120 0.076502770 0.327317130 0.156907630 0.827160330 0.577657220 0.157321460 0.577997380 0.078455540 0.157915540 0.577695470 0.828190880 0.157763140 0.327449670 0.078386560 0.157709990 0.827252170 0.828971640 0.157700830 0.578194900 0.577695070 0.157765710 0.579289680 0.327684010 0.157822770 0.327821430 0.577403940 0.157456740 0.827526870 0.327427130 0.158052830 0.327280670 0.829066270 0.157596070 0.077588920 0.077453890 0.157962120 0.078630290 0.826368280 0.158991650 0.828229800 0.077744400 0.158185850 0.413813760 0.407693530 0.236181760 0.411744650 0.159469930 0.237041700 0.160513040 0.406904050 0.234471180 0.661930050 0.160140690 0.237568000 0.162297310 0.658096990 0.236952150 0.910359090 0.910983130 0.237593130 0.908626440 0.661172280 0.235368360 0.660610610 0.911121930 0.237138480 0.160928700 0.159374550 0.236917040 0.910088180 0.410397840 0.236924640 0.911035030 0.160493910 0.237473370 0.661594080 0.410272390 0.238111280 0.411317290 0.910781960 0.237075280 0.411965090 0.661510510 0.235759360 0.161297300 0.911217890 0.237543060 0.660694350 0.660856130 0.237149120 0.585453900 0.351020830 0.327551540 0.452965250 0.557214390 0.307019190 0.240860280 0.507591150 0.331206590 0.108255870 0.654511410 0.331254560 0.430490510 0.585825330 0.340198110 0.154213710 0.569964470 0.313404120 0.602508860 0.342730170 0.361610100 0.342208430 0.453877970 0.382047550 0.460620110 0.477319440 0.382018420 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66035829 0.66281030 0.00091574 0.41052222 0.91297370 0.00070699 0.41056613 0.66300960 0.00112322 0.16049578 0.91283374 0.00132540 0.91023080 0.41276842 0.00095214 0.91077377 0.16252852 0.00120924 0.66056578 0.41288778 0.00109987 0.16058851 0.16264630 0.00067534 0.91057713 0.91289239 0.00149104 0.91017214 0.66309810 0.00087086 0.66031290 0.91291125 0.00097709 0.16059283 0.66294416 0.00107782 0.66058020 0.16272815 0.00109888 0.41084264 0.41272159 0.00115506 0.41064891 0.16259503 0.00096903 0.16058100 0.41270804 0.00079198 0.74384479 0.74575278 0.07988892 0.74382687 0.49540322 0.08013643 0.49392203 0.74600243 0.07995251 0.99375209 0.49564798 0.07945720 0.49407561 0.99552899 0.08007005 0.24419015 0.24529900 0.07965236 0.24443615 0.99551806 0.07993949 0.99426365 0.24477091 0.07989134 0.49416575 0.49568835 0.08014918 0.24401701 0.74541694 0.08032181 0.24421042 0.49542620 0.07973039 0.99432301 0.74544266 0.08019653 0.74458412 0.24504009 0.08013772 0.74398606 0.99554770 0.08023505 0.49445925 0.24535852 0.08007035 0.99483555 0.99430616 0.08075995 0.32844968 0.32726867 0.15721485 0.07740074 0.57747890 0.15680712 0.07650277 0.32731713 0.15690763 0.82716033 0.57765722 0.15732146 0.57799738 0.07845554 0.15791554 0.57769547 0.82819088 0.15776314 0.32744967 0.07838656 0.15770999 0.82725217 0.82897164 0.15770083 0.57819490 0.57769507 0.15776571 0.57928968 0.32768401 0.15782277 0.32782143 0.57740394 0.15745674 0.82752687 0.32742713 0.15805283 0.32728067 0.82906627 0.15759607 0.07758892 0.07745389 0.15796212 0.07863029 0.82636828 0.15899165 0.82822980 0.07774440 0.15818585 0.41381376 0.40769353 0.23618176 0.41174465 0.15946993 0.23704170 0.16051304 0.40690405 0.23447118 0.66193005 0.16014069 0.23756800 0.16229731 0.65809699 0.23695215 0.91035909 0.91098313 0.23759313 0.90862644 0.66117228 0.23536836 0.66061061 0.91112193 0.23713848 0.16092870 0.15937455 0.23691704 0.91008818 0.41039784 0.23692464 0.91103503 0.16049391 0.23747337 0.66159408 0.41027239 0.23811128 0.41131729 0.91078196 0.23707528 0.41196509 0.66151051 0.23575936 0.16129730 0.91121789 0.23754306 0.66069435 0.66085613 0.23714912 0.58545390 0.35102083 0.32755154 0.45296525 0.55721439 0.30701919 0.24086028 0.50759115 0.33120659 0.10825587 0.65451141 0.33125456 0.43049051 0.58582533 0.34019811 0.15421371 0.56996447 0.31340412 0.60250886 0.34273017 0.36161010 0.34220843 0.45387797 0.38204755 0.46062011 0.47731944 0.38201842 position of ions in cartesian coordinates (Angst): 10.99558054 6.36399708 0.02660446 9.61244137 8.76595002 0.02053977 8.22726497 6.36591067 0.03263225 6.83964769 8.76460619 0.03850607 12.37979736 3.96321092 0.02766196 10.99862511 1.56052347 0.03513134 9.61244823 3.96435696 0.03195388 2.68205001 1.56165434 0.01962026 15.15604878 8.76516932 0.04331831 13.76683680 6.36676040 0.02530058 12.38149915 8.76535041 0.02838682 5.45547354 6.36528234 0.03131327 8.22586097 1.56244022 0.03192512 6.84287180 3.96276128 0.03355728 5.45416013 1.56116206 0.02815266 4.06817123 3.96263118 0.02300893 12.38097432 7.16037231 2.32096586 10.99297564 4.75663195 2.32815662 9.61148991 7.16276933 2.32281330 13.76522805 4.75898202 2.30842335 10.99643038 9.55860763 2.32622813 4.06711395 2.35524723 2.31409322 8.22864238 9.55850268 2.32243504 12.38017544 2.35017675 2.32103617 8.22658868 4.75936963 2.32852704 6.83757262 7.15714773 2.33354236 5.45390604 4.75685259 2.31636018 15.15628184 7.15739468 2.32990267 9.61349596 2.35276129 2.32819410 13.76726595 9.55878727 2.33102177 6.84215206 2.35581871 2.32623684 16.54152642 9.54686658 2.34627138 5.45568550 3.14228198 4.56747068 4.05935896 5.54468456 4.55562514 2.66264426 3.14274727 4.55854520 12.37285612 5.54639670 4.57056796 6.84311270 0.75329371 4.58782742 10.99588503 7.95190471 4.58339983 4.06493322 0.75263139 4.58185569 13.76702299 7.95940120 4.58158957 9.61281143 5.54676012 4.58347449 8.23902560 3.14626988 4.58513222 6.83533226 5.54396483 4.57449817 10.98978218 3.14380344 4.59181602 8.22441418 7.96030980 4.57854604 1.28958218 0.74367633 4.58918068 5.45269643 7.93440495 4.61909101 9.61347203 0.74646567 4.59568057 6.84793952 3.91448418 6.86164993 5.44898465 1.53115630 6.88663326 4.03524364 3.90690396 6.81195345 8.22648317 1.53759663 6.90192354 5.44750090 6.31874207 6.88403162 15.14304751 8.74683749 6.90265363 13.73902410 6.34826957 6.83801870 12.37488083 8.74817018 6.88944495 2.66768488 1.53024051 6.88301159 12.36507496 3.94044971 6.88323238 10.99024291 1.54098809 6.89917431 9.60935061 3.93924520 6.91770714 9.60910643 8.74490595 6.88760884 8.23446497 6.35151710 6.84937819 6.83957668 8.74909155 6.90119898 10.98847356 6.34523405 6.88975407 8.43673415 3.37033920 9.51616247 8.11086937 5.35011413 8.91964817 5.48419915 4.87365480 9.62235049 4.82847245 6.28431499 9.62374414 8.02029749 5.62482311 9.88357584 4.86932072 5.47253449 9.10514579 8.57986191 3.29073613 10.50564581 6.31007956 4.35792575 11.09940304 7.75284446 4.58299988 11.09855674 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4602 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4227475E+04 (-0.2539271E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14315.231664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008442 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66077994 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -405087.77930395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13297685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00431489 eigenvalues EBANDS = 2471.72485923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.47533083 eV energy without entropy = 4227.47101594 energy(sigma->0) = 4227.47389254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4332760E+04 (-0.3931979E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14315.231664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008442 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66077994 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -405087.77930395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13297685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00213000 eigenvalues EBANDS = -1861.02850456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.28447784 eV energy without entropy = -105.28234784 energy(sigma->0) = -105.28376784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3213175E+03 (-0.3008816E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14315.231664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008442 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66077994 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -405087.77930395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13297685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00503288 eigenvalues EBANDS = -2182.35316984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.60198024 eV energy without entropy = -426.60701312 energy(sigma->0) = -426.60365786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.8442651E+01 (-0.8340346E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14315.231664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008442 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66077994 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -405087.77930395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13297685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00920227 eigenvalues EBANDS = -2190.79999047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04463149 eV energy without entropy = -435.05383376 energy(sigma->0) = -435.04769891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.2826137E+00 (-0.2817283E+00) number of electron 674.0000010 magnetization 69.7830455 augmentation part 188.7104988 magnetization 54.6547148 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem Tr[quadrupol] -14315.231664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99635E+01 rms(broyden)= 0.99630E+01 rms(prec ) = 0.10031E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66077994 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -405087.77930395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.13297685 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00927780 eigenvalues EBANDS = -2191.08267970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.32724518 eV energy without entropy = -435.33652298 energy(sigma->0) = -435.33033778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9718 total energy-change (2. order) : 0.5735853E+02 (-0.1146911E+02) number of electron 674.0000011 magnetization 66.4975945 augmentation part 198.5389647 magnetization 48.0421225 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.143328 electrons x Angstroem Tr[quadrupol] -14305.975722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000601 eV added-field ion interaction 0.780479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67984E+01 rms(broyden)= 0.67982E+01 rms(prec ) = 0.70082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 1.0577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43221608 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404356.02858709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.64115753 PAW double counting = 52091.19658427 -50382.34395223 entropy T*S EENTRO = 0.00068297 eigenvalues EBANDS = -2784.74659561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.96871388 eV energy without entropy = -377.96939685 energy(sigma->0) = -377.96894154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10067 total energy-change (2. order) :-0.1445879E+03 (-0.1815085E+02) number of electron 674.0000010 magnetization 63.6492988 augmentation part 193.8907333 magnetization 52.1465642 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -2.137332 electrons x Angstroem Tr[quadrupol] -14326.771810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.133645 eV added-field ion interaction -43.523777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94380E+01 rms(broyden)= 0.94378E+01 rms(prec ) = 0.10874E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8557 1.3767 0.3347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.99491576 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -405142.61020782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.55090490 PAW double counting = 57196.99158546 -55533.69273411 entropy T*S EENTRO = -0.00120401 eigenvalues EBANDS = -2038.66962120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -522.55658084 eV energy without entropy = -522.55537684 energy(sigma->0) = -522.55617951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10126 total energy-change (2. order) : 0.8197061E+02 (-0.7798148E+01) number of electron 674.0000011 magnetization 62.1673257 augmentation part 199.4961117 magnetization 48.9928094 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 1.840111 electrons x Angstroem Tr[quadrupol] -14318.829786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.099060 eV added-field ion interaction 4.529948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62725E+01 rms(broyden)= 0.62723E+01 rms(prec ) = 0.78759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8139 1.6805 0.5037 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.08322617 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404649.24430752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.37916453 PAW double counting = 60218.39861434 -58588.26890862 entropy T*S EENTRO = 0.00489527 eigenvalues EBANDS = -2468.81843243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.58596810 eV energy without entropy = -440.59086336 energy(sigma->0) = -440.58759985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.1656000E+02 (-0.4538578E+01) number of electron 674.0000010 magnetization 59.9636580 augmentation part 199.8500564 magnetization 47.0382626 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -2.169327 electrons x Angstroem Tr[quadrupol] -14310.528348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.137676 eV added-field ion interaction -11.812887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71588E+01 rms(broyden)= 0.71585E+01 rms(prec ) = 0.99770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8188 2.1282 0.7156 0.3035 0.1278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.70177472 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404410.10464320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.27313650 PAW double counting = 61159.83644852 -59538.77109261 entropy T*S EENTRO = 0.00962265 eigenvalues EBANDS = -2698.97099947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.14597272 eV energy without entropy = -457.15559537 energy(sigma->0) = -457.14918027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) : 0.5527051E+02 (-0.4757078E+01) number of electron 674.0000011 magnetization 57.9968362 augmentation part 201.4461339 magnetization 39.3791544 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 1.404422 electrons x Angstroem Tr[quadrupol] -14318.389708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.057704 eV added-field ion interaction 20.218514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47609E+01 rms(broyden)= 0.47605E+01 rms(prec ) = 0.56777E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7501 2.3092 0.7528 0.2912 0.2912 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.81314814 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404584.73157568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.51326227 PAW double counting = 62191.99421868 -60579.83393943 entropy T*S EENTRO = 0.00338915 eigenvalues EBANDS = -2494.51375066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.87546735 eV energy without entropy = -401.87885650 energy(sigma->0) = -401.87659707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9592 total energy-change (2. order) : 0.2447711E+02 (-0.8340005E+00) number of electron 674.0000011 magnetization 57.1057828 augmentation part 201.3912997 magnetization 41.5452067 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.337935 electrons x Angstroem Tr[quadrupol] -14318.840493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003341 eV added-field ion interaction 3.856749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25990E+01 rms(broyden)= 0.25989E+01 rms(prec ) = 0.28561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 1.9877 0.7886 0.7886 0.2866 0.2866 0.1085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.50574559 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404643.08209961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.52420445 PAW double counting = 62807.63772726 -61199.57400567 entropy T*S EENTRO = 0.01676663 eigenvalues EBANDS = -2391.30647897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.39836015 eV energy without entropy = -377.41512678 energy(sigma->0) = -377.40394903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.1318758E+01 (-0.6951280E+00) number of electron 674.0000011 magnetization 55.9959205 augmentation part 201.2096072 magnetization 39.7543514 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.279353 electrons x Angstroem Tr[quadrupol] -14316.871077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002283 eV added-field ion interaction 3.188165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19894E+01 rms(broyden)= 0.19893E+01 rms(prec ) = 0.23823E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6817 1.9484 0.8132 0.8132 0.5465 0.2711 0.2711 0.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83821997 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404608.23847342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.19173244 PAW double counting = 61974.14353349 -60354.94816921 entropy T*S EENTRO = -0.00617483 eigenvalues EBANDS = -2435.94005122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.07960260 eV energy without entropy = -376.07342776 energy(sigma->0) = -376.07754432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10074 total energy-change (2. order) :-0.1259835E+01 (-0.2483551E+00) number of electron 674.0000011 magnetization 54.6103029 augmentation part 200.9469828 magnetization 38.7836035 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.083286 electrons x Angstroem Tr[quadrupol] -14317.246242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000203 eV added-field ion interaction 0.950522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13865E+01 rms(broyden)= 0.13864E+01 rms(prec ) = 0.14885E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6662 1.9990 0.8665 0.8665 0.7129 0.2803 0.2803 0.1081 0.2158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.60265705 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404628.85227989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.48470661 PAW double counting = 62001.25373506 -60381.39735539 entropy T*S EENTRO = -0.00687221 eigenvalues EBANDS = -2412.30380941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.33943800 eV energy without entropy = -377.33256579 energy(sigma->0) = -377.33714727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) :-0.2379100E+01 (-0.1105108E+00) number of electron 674.0000011 magnetization 52.5033694 augmentation part 200.8117986 magnetization 35.9552395 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.124197 electrons x Angstroem Tr[quadrupol] -14317.898764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction -1.417425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11649E+01 rms(broyden)= 0.11649E+01 rms(prec ) = 0.13072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 2.0097 0.9765 0.9765 0.6597 0.1081 0.3117 0.2801 0.2801 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23446181 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404660.58448919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.24904104 PAW double counting = 62150.88476626 -60531.98968386 entropy T*S EENTRO = -0.00674869 eigenvalues EBANDS = -2377.38566573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.71853818 eV energy without entropy = -379.71178949 energy(sigma->0) = -379.71628861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10780 total energy-change (2. order) :-0.5887359E+01 (-0.1499645E+00) number of electron 674.0000011 magnetization 50.0694547 augmentation part 200.6412041 magnetization 33.7277208 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.218490 electrons x Angstroem Tr[quadrupol] -14318.637869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001397 eV added-field ion interaction -3.797340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12664E+01 rms(broyden)= 0.12664E+01 rms(prec ) = 0.15754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7000 1.9727 1.1769 1.1769 0.6957 0.5535 0.5535 0.2763 0.2763 0.1081 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85360120 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404698.31301716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42908114 PAW double counting = 62119.76191742 -60499.48970080 entropy T*S EENTRO = 0.00291747 eigenvalues EBANDS = -2341.73047612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60589669 eV energy without entropy = -385.60881416 energy(sigma->0) = -385.60686918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.4460033E+01 (-0.2110728E+00) number of electron 674.0000011 magnetization 47.1120056 augmentation part 200.2942542 magnetization 31.7450624 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.150644 electrons x Angstroem Tr[quadrupol] -14319.547840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000664 eV added-field ion interaction -2.168716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98152E+00 rms(broyden)= 0.98149E+00 rms(prec ) = 0.11510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7306 1.8628 1.4559 1.4559 0.9726 0.5787 0.5787 0.1081 0.2776 0.2776 0.2626 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48295780 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404733.55580086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.82630386 PAW double counting = 61996.65862082 -60374.02049199 entropy T*S EENTRO = 0.00414612 eigenvalues EBANDS = -2312.34144593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.06593001 eV energy without entropy = -390.07007613 energy(sigma->0) = -390.06731205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11015 total energy-change (2. order) :-0.4500115E+01 (-0.1302224E+00) number of electron 674.0000011 magnetization 45.6457696 augmentation part 200.0993676 magnetization 30.9429130 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.043495 electrons x Angstroem Tr[quadrupol] -14320.524630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -0.366623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69880E+00 rms(broyden)= 0.69876E+00 rms(prec ) = 0.71761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 1.8547 1.5483 1.5483 0.9343 0.5363 0.5363 0.4819 0.1081 0.2762 0.2762 0.2485 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28565987 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404763.12362428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.57023166 PAW double counting = 61916.53365661 -60292.43496622 entropy T*S EENTRO = 0.00303583 eigenvalues EBANDS = -2287.27981883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.56604517 eV energy without entropy = -394.56908101 energy(sigma->0) = -394.56705712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) :-0.1955623E+01 (-0.3020779E-01) number of electron 674.0000011 magnetization 42.4521525 augmentation part 200.0836778 magnetization 28.1062360 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.025049 electrons x Angstroem Tr[quadrupol] -14320.836898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.013072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65142E+00 rms(broyden)= 0.65141E+00 rms(prec ) = 0.66629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7393 2.0075 2.0075 1.2866 0.7168 0.7168 0.7247 0.7247 0.1081 0.2766 0.2766 0.3195 0.2416 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66539148 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404768.77988838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.11715564 PAW double counting = 61904.12750239 -60279.98270397 entropy T*S EENTRO = -0.00119801 eigenvalues EBANDS = -2282.54770782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.52166850 eV energy without entropy = -396.52047049 energy(sigma->0) = -396.52126916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.2791043E+01 (-0.7239060E-01) number of electron 674.0000011 magnetization 39.5930280 augmentation part 200.1474320 magnetization 26.3477575 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.035051 electrons x Angstroem Tr[quadrupol] -14321.133688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 0.227454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64663E+00 rms(broyden)= 0.64662E+00 rms(prec ) = 0.66969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7597 2.5249 2.0834 0.9150 0.9150 0.9656 0.7310 0.7310 0.1081 0.3898 0.2770 0.2770 0.2825 0.2045 0.2314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87975535 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404770.68118603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.33407962 PAW double counting = 61875.25103493 -60251.19015893 entropy T*S EENTRO = -0.00916229 eigenvalues EBANDS = -2281.77685421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.31271138 eV energy without entropy = -399.30354909 energy(sigma->0) = -399.30965728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11533 total energy-change (2. order) :-0.1927719E+01 (-0.6344889E-01) number of electron 674.0000011 magnetization 37.5353113 augmentation part 200.1865770 magnetization 25.3701591 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.083295 electrons x Angstroem Tr[quadrupol] -14321.147573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000203 eV added-field ion interaction -2.193229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59167E+00 rms(broyden)= 0.59166E+00 rms(prec ) = 0.61840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7446 2.6559 2.1300 1.0087 1.0087 0.8340 0.8340 0.6269 0.1081 0.4035 0.2767 0.2767 0.3430 0.2487 0.2136 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45890535 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404769.58445998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.14687645 PAW double counting = 61837.28167032 -60213.06134555 entropy T*S EENTRO = -0.01600405 eigenvalues EBANDS = -2281.34585270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.24042997 eV energy without entropy = -401.22442592 energy(sigma->0) = -401.23509529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11147 total energy-change (2. order) :-0.1674795E+01 (-0.3253159E-01) number of electron 674.0000011 magnetization 35.1776950 augmentation part 200.1836742 magnetization 23.9071765 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.105864 electrons x Angstroem Tr[quadrupol] -14321.168083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction -4.050924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54837E+00 rms(broyden)= 0.54837E+00 rms(prec ) = 0.57340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7546 2.7846 2.0700 1.0728 1.0728 0.8837 0.8837 0.6291 0.5190 0.5190 0.1081 0.2767 0.2767 0.3234 0.2457 0.2046 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.60108628 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404766.85982776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.88897106 PAW double counting = 61811.30769153 -60186.91992361 entropy T*S EENTRO = -0.02045459 eigenvalues EBANDS = -2282.79254840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.91522531 eV energy without entropy = -402.89477071 energy(sigma->0) = -402.90840711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11692 total energy-change (2. order) :-0.2011816E+01 (-0.4053293E-01) number of electron 674.0000011 magnetization 27.7653810 augmentation part 200.1474552 magnetization 17.4429701 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.094800 electrons x Angstroem Tr[quadrupol] -14321.312102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction -3.910395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49569E+00 rms(broyden)= 0.49569E+00 rms(prec ) = 0.50682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 3.9516 1.9594 1.5367 1.5367 0.9468 0.9468 0.6903 0.6363 0.6363 0.4090 0.1081 0.2767 0.2767 0.3127 0.2452 0.2053 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.74167949 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404764.62540316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.26026829 PAW double counting = 61807.98177848 -60183.76306852 entropy T*S EENTRO = -0.01260182 eigenvalues EBANDS = -2285.38947432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.92704138 eV energy without entropy = -404.91443955 energy(sigma->0) = -404.92284077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14321 total energy-change (2. order) :-0.4397002E+01 (-0.2399495E+00) number of electron 674.0000011 magnetization 24.2158296 augmentation part 200.0526377 magnetization 16.9830925 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.049631 electrons x Angstroem Tr[quadrupol] -14321.752607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -1.751066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51934E+00 rms(broyden)= 0.51932E+00 rms(prec ) = 0.54071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 5.4109 2.0574 1.6468 1.6468 0.9584 0.9584 0.7309 0.6415 0.6415 0.4596 0.1081 0.2766 0.2766 0.3259 0.2460 0.2354 0.2044 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90120001 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404752.79003615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57560943 PAW double counting = 61781.58085924 -60158.05297190 entropy T*S EENTRO = -0.02602232 eigenvalues EBANDS = -2299.39246171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.32404322 eV energy without entropy = -409.29802090 energy(sigma->0) = -409.31536911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12374 total energy-change (2. order) :-0.2432600E+01 (-0.5422835E-01) number of electron 674.0000011 magnetization 23.5160153 augmentation part 200.0158368 magnetization 18.0774358 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.061741 electrons x Angstroem Tr[quadrupol] -14321.651416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -2.178335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55102E+00 rms(broyden)= 0.55101E+00 rms(prec ) = 0.56468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8970 5.4171 2.0589 1.6479 1.6479 0.9587 0.9587 0.7304 0.6419 0.6419 0.4591 0.1081 0.2766 0.2766 0.3260 0.2459 0.2348 0.2044 0.2014 0.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.47389114 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404740.64537878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.34979211 PAW double counting = 61727.46095845 -60104.06494277 entropy T*S EENTRO = -0.02741453 eigenvalues EBANDS = -2311.18332882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.75664303 eV energy without entropy = -411.72922850 energy(sigma->0) = -411.74750485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) :-0.7260434E+00 (-0.3694710E-02) number of electron 674.0000011 magnetization 23.6728549 augmentation part 200.0145560 magnetization 18.6097403 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.069232 electrons x Angstroem Tr[quadrupol] -14321.544461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction -2.442628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54512E+00 rms(broyden)= 0.54512E+00 rms(prec ) = 0.55594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8832 5.4160 2.0179 1.6214 1.6214 0.9546 0.9546 0.5163 0.7440 0.6335 0.6335 0.4713 0.1081 0.2766 0.2766 0.3305 0.2610 0.2451 0.2046 0.2021 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.20956912 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404736.36387495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63639738 PAW double counting = 61713.15107827 -60089.77379767 entropy T*S EENTRO = -0.02586662 eigenvalues EBANDS = -2315.19597213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48268643 eV energy without entropy = -412.45681982 energy(sigma->0) = -412.47406423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) : 0.8033427E-01 (-0.7181797E-03) number of electron 674.0000011 magnetization 24.3101620 augmentation part 200.0157567 magnetization 19.1574692 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.068181 electrons x Angstroem Tr[quadrupol] -14321.562055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -2.405558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54323E+00 rms(broyden)= 0.54323E+00 rms(prec ) = 0.55407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8721 5.3746 2.0326 1.6054 1.6054 1.0284 0.9512 0.9512 0.7546 0.6285 0.6285 0.4582 0.1081 0.3356 0.2766 0.2766 0.2373 0.2373 0.2349 0.2080 0.2008 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24664352 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404737.50021563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.71337199 PAW double counting = 61716.52340936 -60093.14896398 entropy T*S EENTRO = -0.02651655 eigenvalues EBANDS = -2314.08986106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.40235217 eV energy without entropy = -412.37583562 energy(sigma->0) = -412.39351332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10284 total energy-change (2. order) : 0.2155004E+00 (-0.6357591E-03) number of electron 674.0000011 magnetization 28.0265231 augmentation part 200.0167676 magnetization 22.5021884 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.067421 electrons x Angstroem Tr[quadrupol] -14321.620871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction -2.378723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53222E+00 rms(broyden)= 0.53221E+00 rms(prec ) = 0.54296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 5.3155 2.7240 2.0766 1.5808 1.5808 0.9438 0.9438 0.7527 0.6162 0.6162 0.4530 0.4530 0.4276 0.1081 0.2767 0.2767 0.3213 0.2521 0.2424 0.2048 0.2016 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.27348151 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404740.86583247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92979137 PAW double counting = 61722.67280422 -60099.25529790 entropy T*S EENTRO = -0.02834661 eigenvalues EBANDS = -2310.79323204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18685175 eV energy without entropy = -412.15850513 energy(sigma->0) = -412.17740288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14695 total energy-change (2. order) : 0.7883448E+00 (-0.1130876E-01) number of electron 674.0000011 magnetization 33.2214560 augmentation part 200.0254967 magnetization 25.5106206 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.083709 electrons x Angstroem Tr[quadrupol] -14321.822196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction -3.203153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46830E+00 rms(broyden)= 0.46829E+00 rms(prec ) = 0.47774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 5.7169 5.5527 2.0550 1.5805 1.5805 0.9455 0.9455 0.7066 0.6250 0.6250 0.6506 0.6506 0.5336 0.1081 0.2767 0.2767 0.3470 0.3088 0.2523 0.2417 0.2048 0.2016 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.44897985 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404754.90897329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.89949067 PAW double counting = 61747.45080197 -60123.87797229 entropy T*S EENTRO = -0.01920616 eigenvalues EBANDS = -2296.27140788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39850696 eV energy without entropy = -411.37930080 energy(sigma->0) = -411.39210491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16033 total energy-change (2. order) : 0.1471738E+00 (-0.2140242E-01) number of electron 674.0000011 magnetization 35.5739460 augmentation part 200.0461583 magnetization 25.8969885 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.114109 electrons x Angstroem Tr[quadrupol] -14321.983815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -4.706882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59329E+00 rms(broyden)= 0.59328E+00 rms(prec ) = 0.60498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 6.1071 5.6554 2.0440 1.5874 1.5874 0.9495 0.9495 0.6401 0.6401 0.6965 0.6531 0.6531 0.5352 0.1081 0.2767 0.2767 0.3485 0.3092 0.2526 0.2420 0.2048 0.2017 0.1750 0.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.94507518 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404764.79779698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63069986 PAW double counting = 61795.63198722 -60172.36994601 entropy T*S EENTRO = -0.00903911 eigenvalues EBANDS = -2285.16209350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25133316 eV energy without entropy = -411.24229405 energy(sigma->0) = -411.24832012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12335 total energy-change (2. order) : 0.1626771E+00 (-0.2304502E-02) number of electron 674.0000011 magnetization 21.3037873 augmentation part 200.0407871 magnetization 11.1118759 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.119170 electrons x Angstroem Tr[quadrupol] -14322.079241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction -4.915654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67702E+00 rms(broyden)= 0.67702E+00 rms(prec ) = 0.68652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 7.3811 1.9956 1.9956 2.1062 1.5602 1.5602 0.9360 0.9360 0.7791 0.6215 0.6215 0.6629 0.6629 0.5743 0.1081 0.3684 0.2767 0.2767 0.3131 0.2609 0.2445 0.2353 0.2047 0.2016 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.73626873 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404770.04502201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96787699 PAW double counting = 61824.78235982 -60201.71116412 entropy T*S EENTRO = -0.00652860 eigenvalues EBANDS = -2279.69222704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.08865605 eV energy without entropy = -411.08212745 energy(sigma->0) = -411.08647985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17426 total energy-change (2. order) :-0.1475829E+01 (-0.9625260E-01) number of electron 674.0000011 magnetization 12.7933081 augmentation part 200.0502469 magnetization 7.7648283 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.082267 electrons x Angstroem Tr[quadrupol] -14321.187786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction -3.147992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60631E+00 rms(broyden)= 0.60627E+00 rms(prec ) = 0.62573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 10.1539 2.4772 2.4772 2.1184 1.5838 1.5838 0.9691 0.9691 0.8072 0.8072 0.6183 0.6183 0.5752 0.5752 0.4362 0.1081 0.2767 0.2767 0.3215 0.2963 0.2495 0.2405 0.1749 0.2018 0.2049 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50414736 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404720.50406164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01141807 PAW double counting = 61639.45652162 -60015.63493802 entropy T*S EENTRO = -0.02569725 eigenvalues EBANDS = -2331.25165584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56448552 eV energy without entropy = -412.53878827 energy(sigma->0) = -412.55591977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16912 total energy-change (2. order) :-0.3622216E+00 (-0.4555470E-01) number of electron 674.0000011 magnetization 3.9779951 augmentation part 200.0722530 magnetization 2.0047640 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.043319 electrons x Angstroem Tr[quadrupol] -14320.325483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -1.269867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51730E+00 rms(broyden)= 0.51728E+00 rms(prec ) = 0.53468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 15.0415 2.6095 2.6095 2.1485 1.5632 1.5632 1.0297 1.0297 0.7966 0.7966 0.6232 0.6232 0.5720 0.5169 0.5169 0.1081 0.2767 0.2767 0.3567 0.3169 0.2787 0.2518 0.2405 0.2048 0.2016 0.1752 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38241606 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404677.05870114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.45010592 PAW double counting = 61557.61619117 -59934.02563432 entropy T*S EENTRO = 0.00329934 eigenvalues EBANDS = -2376.17416432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.92670710 eV energy without entropy = -412.93000644 energy(sigma->0) = -412.92780688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16319 total energy-change (2. order) :-0.8949124E+00 (-0.2884121E-01) number of electron 674.0000011 magnetization 3.1603593 augmentation part 200.1088459 magnetization 2.5721094 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14319.474878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34972E+00 rms(broyden)= 0.34971E+00 rms(prec ) = 0.37374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 15.3313 2.6129 2.6129 2.1421 1.5538 1.5538 1.0497 1.0497 0.7316 0.7316 0.6555 0.6555 0.5773 0.5154 0.5154 0.1081 0.3546 0.2767 0.2767 0.3171 0.2745 0.2554 0.2407 0.2048 0.2017 0.1742 0.1828 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65066322 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404635.40420917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27890201 PAW double counting = 61512.99980424 -59889.82780028 entropy T*S EENTRO = 0.00638650 eigenvalues EBANDS = -2418.40514615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82161945 eV energy without entropy = -413.82800595 energy(sigma->0) = -413.82374828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11182 total energy-change (2. order) :-0.4824947E+00 (-0.1033003E-02) number of electron 674.0000011 magnetization 3.5615541 augmentation part 200.1216234 magnetization 3.2124560 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.005514 electrons x Angstroem Tr[quadrupol] -14319.190178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.013574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33005E+00 rms(broyden)= 0.33005E+00 rms(prec ) = 0.35528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 15.4402 2.6630 2.6630 2.0840 1.5853 1.5853 1.0682 1.0682 0.6700 0.6700 0.6490 0.6490 0.6932 0.6932 0.5602 0.4788 0.4788 0.1081 0.2767 0.2767 0.3422 0.3125 0.2670 0.2512 0.2405 0.2047 0.2016 0.1748 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66591078 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404627.81947089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74492284 PAW double counting = 61527.38867007 -59904.43437343 entropy T*S EENTRO = 0.00498934 eigenvalues EBANDS = -2425.73454301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30411412 eV energy without entropy = -414.30910346 energy(sigma->0) = -414.30577723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10812 total energy-change (2. order) :-0.3323098E+00 (-0.9060567E-03) number of electron 674.0000011 magnetization 3.4177916 augmentation part 200.1361137 magnetization 3.0358273 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.003164 electrons x Angstroem Tr[quadrupol] -14319.081845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.045555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28695E+00 rms(broyden)= 0.28695E+00 rms(prec ) = 0.31056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3252 17.4006 2.6977 2.6977 1.8638 1.7651 1.7651 1.1748 1.1748 0.9160 0.9160 0.7302 0.7302 0.6134 0.6134 0.5668 0.5301 0.5301 0.1081 0.2767 0.2767 0.3507 0.3158 0.2780 0.2504 0.2405 0.2047 0.2016 0.2139 0.1747 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69789275 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404621.17059455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34627530 PAW double counting = 61567.22817994 -59944.67422910 entropy T*S EENTRO = 0.00442309 eigenvalues EBANDS = -2431.94815150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63642389 eV energy without entropy = -414.64084698 energy(sigma->0) = -414.63789825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13734 total energy-change (2. order) :-0.8654264E+00 (-0.4092214E-02) number of electron 674.0000011 magnetization 2.3760927 augmentation part 200.1807580 magnetization 2.0956796 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.021158 electrons x Angstroem Tr[quadrupol] -14318.434216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.062109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24026E+00 rms(broyden)= 0.24026E+00 rms(prec ) = 0.26055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 19.3218 2.6174 2.6174 1.9346 1.9346 1.6633 1.2454 1.2454 0.9446 0.9446 0.7566 0.7566 0.5964 0.5964 0.5948 0.5463 0.5463 0.1081 0.3722 0.2767 0.2767 0.3228 0.3017 0.2643 0.2499 0.2406 0.2048 0.2016 0.1816 0.1752 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71443317 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404597.17169067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26530763 PAW double counting = 61639.41582789 -60017.78056391 entropy T*S EENTRO = 0.00522891 eigenvalues EBANDS = -2455.83017349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50185028 eV energy without entropy = -415.50707919 energy(sigma->0) = -415.50359325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13127 total energy-change (2. order) :-0.5159158E+00 (-0.3164859E-02) number of electron 674.0000011 magnetization 1.3503082 augmentation part 200.2160215 magnetization 1.2589868 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.034312 electrons x Angstroem Tr[quadrupol] -14317.817613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 0.903469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14934E+00 rms(broyden)= 0.14934E+00 rms(prec ) = 0.15764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 20.9648 2.5254 2.5254 1.9304 1.9304 1.8147 1.2776 1.2776 1.0425 1.0425 0.8084 0.8084 0.6028 0.6028 0.6329 0.5687 0.5687 0.4354 0.1081 0.2767 0.2767 0.3477 0.3156 0.2954 0.2501 0.2501 0.2409 0.2047 0.2016 0.1749 0.1788 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55577239 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404575.76901468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55267133 PAW double counting = 61667.05092869 -60045.91671346 entropy T*S EENTRO = 0.00207601 eigenvalues EBANDS = -2476.37326655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01776609 eV energy without entropy = -416.01984210 energy(sigma->0) = -416.01845809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.2615094E+00 (-0.1125608E-02) number of electron 674.0000011 magnetization 1.1419888 augmentation part 200.2236875 magnetization 1.2146835 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.045830 electrons x Angstroem Tr[quadrupol] -14317.439794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 0.386303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12677E+00 rms(broyden)= 0.12677E+00 rms(prec ) = 0.13417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 21.6721 2.4790 2.4790 2.0195 2.0195 1.8670 1.3124 1.3124 1.0843 1.0843 0.8362 0.8362 0.6116 0.6116 0.6435 0.5764 0.5764 0.4336 0.4336 0.1081 0.2767 0.2767 0.3478 0.3149 0.2803 0.2497 0.2422 0.2422 0.2047 0.2016 0.1748 0.1786 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03857883 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404563.25806758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21885806 PAW double counting = 61650.17505324 -60028.94374797 entropy T*S EENTRO = 0.00252100 eigenvalues EBANDS = -2488.39225120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27927544 eV energy without entropy = -416.28179644 energy(sigma->0) = -416.28011577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) :-0.1983571E+00 (-0.7369500E-03) number of electron 674.0000011 magnetization 1.2655316 augmentation part 200.2286651 magnetization 1.3681443 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.079311 electrons x Angstroem Tr[quadrupol] -14317.178774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 3.271510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10373E+00 rms(broyden)= 0.10373E+00 rms(prec ) = 0.11904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 22.1443 2.4429 2.4429 2.2562 2.2562 1.9033 1.2631 1.2631 1.0312 1.0312 0.9044 0.9044 0.7266 0.7266 0.6205 0.6205 0.5815 0.5246 0.5246 0.1081 0.3597 0.2767 0.2767 0.3193 0.3053 0.2735 0.2489 0.2409 0.2409 0.2047 0.2016 0.1748 0.1786 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92366368 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404551.41577550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97440586 PAW double counting = 61651.57622927 -60030.29299698 entropy T*S EENTRO = 0.00145375 eigenvalues EBANDS = -2503.12439277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47763251 eV energy without entropy = -416.47908626 energy(sigma->0) = -416.47811709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11735 total energy-change (2. order) :-0.1340657E+00 (-0.1309322E-02) number of electron 674.0000011 magnetization 1.3411750 augmentation part 200.2235208 magnetization 1.3939309 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.091860 electrons x Angstroem Tr[quadrupol] -14316.679919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction 5.159544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73161E-01 rms(broyden)= 0.73159E-01 rms(prec ) = 0.76335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 22.4680 2.4417 2.4417 2.3363 2.3363 2.1946 1.2630 1.2630 1.1462 0.9711 0.9711 0.8503 0.8503 0.8059 0.6134 0.6134 0.5920 0.5255 0.5255 0.4083 0.1081 0.2767 0.2767 0.3481 0.3105 0.3006 0.2696 0.2501 0.2394 0.2394 0.2047 0.2016 0.1748 0.1786 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.81163451 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404535.76948033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80445426 PAW double counting = 61662.33757707 -60040.97563076 entropy T*S EENTRO = 0.00005359 eigenvalues EBANDS = -2520.70008674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61169821 eV energy without entropy = -416.61175181 energy(sigma->0) = -416.61171608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11410 total energy-change (2. order) :-0.1073719E+00 (-0.9679657E-03) number of electron 674.0000011 magnetization 1.3538333 augmentation part 200.2222112 magnetization 1.3519182 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.092030 electrons x Angstroem Tr[quadrupol] -14316.190335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction 5.443668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74014E-01 rms(broyden)= 0.74013E-01 rms(prec ) = 0.80012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 22.6225 2.4438 2.4438 2.5017 2.3447 2.3447 1.2607 1.2607 1.2685 1.0053 1.0053 0.8404 0.8404 0.7725 0.6124 0.6124 0.6225 0.5184 0.5184 0.4634 0.1081 0.2767 0.2767 0.3552 0.3128 0.3128 0.2768 0.2047 0.2016 0.2499 0.2384 0.2384 0.2343 0.1748 0.1786 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.09575785 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404521.86187848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68459505 PAW double counting = 61663.72413636 -60042.21290576 entropy T*S EENTRO = -0.00064071 eigenvalues EBANDS = -2535.02791457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71907008 eV energy without entropy = -416.71842937 energy(sigma->0) = -416.71885651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10821 total energy-change (2. order) :-0.7421040E-01 (-0.4351118E-03) number of electron 674.0000011 magnetization 1.3285733 augmentation part 200.2216511 magnetization 1.2901926 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.093770 electrons x Angstroem Tr[quadrupol] -14315.923136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction 5.546594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63937E-01 rms(broyden)= 0.63936E-01 rms(prec ) = 0.68008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 22.7333 2.8581 2.4413 2.4413 2.3699 2.3699 1.3765 1.2575 1.2575 1.0239 1.0239 0.8381 0.8381 0.7689 0.6127 0.6127 0.6826 0.5360 0.5360 0.5544 0.4251 0.1081 0.2767 0.2767 0.3495 0.3161 0.3014 0.2714 0.2489 0.2406 0.2406 0.2047 0.2016 0.1748 0.1660 0.1786 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.19867425 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404513.91545970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60651718 PAW double counting = 61660.96470827 -60039.34261436 entropy T*S EENTRO = -0.00049824 eigenvalues EBANDS = -2543.18438806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79328048 eV energy without entropy = -416.79278224 energy(sigma->0) = -416.79311440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11316 total energy-change (2. order) :-0.7274967E-01 (-0.5385568E-03) number of electron 674.0000011 magnetization 1.1638654 augmentation part 200.2220502 magnetization 1.0764709 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.097784 electrons x Angstroem Tr[quadrupol] -14315.648937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction 5.783998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62120E-01 rms(broyden)= 0.62119E-01 rms(prec ) = 0.65076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 22.7985 3.5092 2.4395 2.4395 2.1586 2.1586 1.9523 1.2735 1.2735 0.9763 0.9763 0.8716 0.8716 0.8104 0.8104 0.6130 0.6130 0.6806 0.5408 0.5408 0.4737 0.1081 0.2767 0.2767 0.3559 0.3299 0.3173 0.2898 0.2648 0.2499 0.2397 0.2397 0.2047 0.2016 0.1786 0.1748 0.1660 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.43605566 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404505.27065075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52870257 PAW double counting = 61657.21269226 -60035.47892678 entropy T*S EENTRO = -0.00003041 eigenvalues EBANDS = -2552.17365287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86603015 eV energy without entropy = -416.86599973 energy(sigma->0) = -416.86602001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11603 total energy-change (2. order) :-0.6151984E-01 (-0.6133873E-03) number of electron 674.0000011 magnetization 0.7838789 augmentation part 200.2235760 magnetization 0.6696230 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.095090 electrons x Angstroem Tr[quadrupol] -14315.327016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction 5.340935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51575E-01 rms(broyden)= 0.51574E-01 rms(prec ) = 0.54340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 22.8781 4.2467 2.4477 2.4477 2.1490 2.1490 2.1545 1.2886 1.2886 0.9732 0.9732 0.8828 0.8828 0.8660 0.8660 0.7201 0.6130 0.6130 0.5362 0.5362 0.5181 0.4346 0.1081 0.2767 0.2767 0.3543 0.3176 0.3064 0.2826 0.2608 0.2497 0.2397 0.2397 0.2047 0.2016 0.1786 0.1748 0.1660 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.99300829 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404495.81965825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43939543 PAW double counting = 61661.46709612 -60039.76731828 entropy T*S EENTRO = -0.00001712 eigenvalues EBANDS = -2561.11983636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92754999 eV energy without entropy = -416.92753287 energy(sigma->0) = -416.92754428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.7252676E-01 (-0.5383025E-03) number of electron 674.0000011 magnetization 0.4425180 augmentation part 200.2268365 magnetization 0.3699308 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.087155 electrons x Angstroem Tr[quadrupol] -14315.063563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction 4.635195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34874E-01 rms(broyden)= 0.34872E-01 rms(prec ) = 0.38008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 23.0642 5.3005 2.4464 2.4464 2.3246 2.3246 2.1309 1.2720 1.2720 0.9647 0.9647 0.9933 0.9933 0.8758 0.8758 0.7439 0.6140 0.6140 0.6295 0.5324 0.5324 0.4803 0.1081 0.2767 0.2767 0.3618 0.3425 0.3126 0.3036 0.2718 0.2513 0.2485 0.2398 0.2398 0.2047 0.2016 0.1786 0.1748 0.1660 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.28731008 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404488.14650613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33840020 PAW double counting = 61663.41398218 -60041.77696358 entropy T*S EENTRO = -0.00021705 eigenvalues EBANDS = -2567.99586263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00007675 eV energy without entropy = -416.99985970 energy(sigma->0) = -417.00000440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12422 total energy-change (2. order) :-0.9876211E-01 (-0.1050811E-02) number of electron 674.0000011 magnetization 0.2809657 augmentation part 200.2359412 magnetization 0.2384273 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.071806 electrons x Angstroem Tr[quadrupol] -14314.678806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 3.390430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30622E-01 rms(broyden)= 0.30621E-01 rms(prec ) = 0.37539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 23.2301 6.5109 2.4480 2.4480 2.2703 2.2703 2.1903 1.2702 1.2702 1.2396 1.2396 0.9540 0.9540 0.8453 0.8453 0.6885 0.6885 0.6153 0.6153 0.5887 0.5316 0.5316 0.4626 0.1081 0.3721 0.2767 0.2767 0.3370 0.3155 0.2961 0.2714 0.2047 0.2016 0.2482 0.2482 0.2397 0.2397 0.1786 0.1748 0.1660 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.04261648 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.07815737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21552170 PAW double counting = 61664.14970015 -60042.52146439 entropy T*S EENTRO = -0.00001834 eigenvalues EBANDS = -2577.78681727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09883885 eV energy without entropy = -417.09882052 energy(sigma->0) = -417.09883274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11608 total energy-change (2. order) :-0.6024706E-01 (-0.4179773E-03) number of electron 674.0000011 magnetization 0.1692634 augmentation part 200.2347076 magnetization 0.1379019 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.063663 electrons x Angstroem Tr[quadrupol] -14314.529293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction 2.815993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22543E-01 rms(broyden)= 0.22542E-01 rms(prec ) = 0.25764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 23.3081 8.2974 2.4510 2.4510 2.5468 2.0865 2.0865 1.5227 1.2949 1.2949 1.3258 0.9636 0.9636 0.8642 0.8642 0.7559 0.7559 0.6146 0.6146 0.6055 0.5314 0.5314 0.4692 0.1081 0.3932 0.2767 0.2767 0.3575 0.3242 0.3093 0.2965 0.2700 0.2047 0.2016 0.2498 0.2400 0.2400 0.2436 0.1786 0.1748 0.1660 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.46821243 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404473.32003025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16143589 PAW double counting = 61663.49006246 -60041.81827255 entropy T*S EENTRO = 0.00020000 eigenvalues EBANDS = -2581.02047407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15908591 eV energy without entropy = -417.15928591 energy(sigma->0) = -417.15915258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11598 total energy-change (2. order) :-0.7684570E-01 (-0.3375335E-03) number of electron 674.0000011 magnetization 0.0797473 augmentation part 200.2303774 magnetization 0.0582894 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.053185 electrons x Angstroem Tr[quadrupol] -14314.451990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 2.193830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17882E-01 rms(broyden)= 0.17881E-01 rms(prec ) = 0.18961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 23.3592 9.6885 2.4504 2.4504 2.4764 2.2626 2.2626 1.6336 1.2937 1.2937 1.1946 0.9616 0.9616 0.8778 0.8778 0.8172 0.8172 0.6140 0.6140 0.6241 0.6241 0.5323 0.5323 0.4981 0.1081 0.3766 0.2767 0.2767 0.3472 0.3127 0.3082 0.2925 0.2693 0.2047 0.2016 0.2493 0.2443 0.2398 0.2398 0.1786 0.1748 0.1660 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84608496 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404471.99485565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09606993 PAW double counting = 61666.09820668 -60044.42634852 entropy T*S EENTRO = 0.00023878 eigenvalues EBANDS = -2581.73510797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23593161 eV energy without entropy = -417.23617039 energy(sigma->0) = -417.23601121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10988 total energy-change (2. order) :-0.4806124E-01 (-0.1112359E-03) number of electron 674.0000011 magnetization 0.0008569 augmentation part 200.2302858 magnetization -0.0020637 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.044808 electrons x Angstroem Tr[quadrupol] -14314.440561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 1.714602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11674E-01 rms(broyden)= 0.11674E-01 rms(prec ) = 0.12633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 23.3910 10.6235 2.4482 2.4482 2.4412 2.4412 2.2912 1.7418 1.2849 1.2849 1.0934 1.0934 0.9555 0.9555 0.8626 0.8626 0.7601 0.6143 0.6143 0.6937 0.6937 0.5325 0.5325 0.5184 0.1081 0.3987 0.2767 0.2767 0.3561 0.3350 0.3073 0.3073 0.2852 0.2682 0.2047 0.2016 0.2495 0.2398 0.2398 0.2437 0.1786 0.1748 0.1660 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.36688087 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404472.01205304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04619082 PAW double counting = 61666.74079941 -60045.11368327 entropy T*S EENTRO = 0.00014919 eigenvalues EBANDS = -2581.19205700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28399285 eV energy without entropy = -417.28414204 energy(sigma->0) = -417.28404258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.4096091E-01 (-0.5682554E-04) number of electron 674.0000011 magnetization -0.0210042 augmentation part 200.2318780 magnetization -0.0085957 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.036436 electrons x Angstroem Tr[quadrupol] -14314.439426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 1.285530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88686E-02 rms(broyden)= 0.88680E-02 rms(prec ) = 0.10464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5478 23.7126 10.9452 2.1778 2.1778 2.4179 2.3285 2.3285 1.5224 1.5224 0.8435 0.8435 0.8379 0.8379 0.6968 0.6968 0.6594 0.6594 0.5486 0.5486 0.4806 0.3922 0.3922 0.1425 0.3536 0.1662 0.1678 0.1753 0.1783 0.3304 0.2023 0.2038 0.3073 0.3073 0.2983 0.2655 0.2742 0.2505 0.2376 0.2383 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93782861 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404472.27759207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00334134 PAW double counting = 61665.58732854 -60043.99228220 entropy T*S EENTRO = 0.00017173 eigenvalues EBANDS = -2580.46352989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32495376 eV energy without entropy = -417.32512549 energy(sigma->0) = -417.32501100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9780 total energy-change (2. order) :-0.1797933E-01 (-0.1522968E-04) number of electron 674.0000011 magnetization 0.0277453 augmentation part 200.2317491 magnetization 0.0408057 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.031212 electrons x Angstroem Tr[quadrupol] -14314.457207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.101201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77514E-02 rms(broyden)= 0.77512E-02 rms(prec ) = 0.96553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5382 23.4971 11.3515 2.2100 2.2100 2.6884 2.2896 2.2896 1.5016 1.5016 1.1254 0.8475 0.8475 0.7715 0.7715 0.6942 0.6942 0.6138 0.5560 0.5560 0.4858 0.4626 0.3937 0.3937 0.1420 0.3452 0.3235 0.3047 0.3047 0.3016 0.1662 0.1678 0.1753 0.1783 0.2022 0.2039 0.2700 0.2577 0.2505 0.2381 0.2381 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.75351034 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404473.09621729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99077716 PAW double counting = 61664.20052350 -60042.60168656 entropy T*S EENTRO = 0.00019463 eigenvalues EBANDS = -2579.46981504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34293308 eV energy without entropy = -417.34312772 energy(sigma->0) = -417.34299796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9770 total energy-change (2. order) :-0.1697809E-01 (-0.1393534E-04) number of electron 674.0000011 magnetization 0.0397018 augmentation part 200.2312471 magnetization 0.0397583 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.026446 electrons x Angstroem Tr[quadrupol] -14314.474883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.933075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54564E-02 rms(broyden)= 0.54563E-02 rms(prec ) = 0.69810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5409 23.4147 11.7583 2.2186 2.2186 2.8003 2.4279 2.4279 1.4921 1.4921 1.4648 0.8482 0.8482 0.8389 0.8389 0.6775 0.6775 0.6374 0.6374 0.5371 0.5371 0.5062 0.3944 0.3944 0.1442 0.3508 0.3508 0.1664 0.1679 0.1753 0.1781 0.2019 0.2051 0.3132 0.3026 0.3026 0.2863 0.2694 0.2510 0.2469 0.2379 0.2382 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58539183 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404473.98504267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97946767 PAW double counting = 61663.39801092 -60041.79486197 entropy T*S EENTRO = 0.00020783 eigenvalues EBANDS = -2578.42286494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35991117 eV energy without entropy = -417.36011900 energy(sigma->0) = -417.35998044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) :-0.1072545E-01 (-0.8358296E-05) number of electron 674.0000011 magnetization 0.0197018 augmentation part 200.2307823 magnetization 0.0148829 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.021776 electrons x Angstroem Tr[quadrupol] -14314.493895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.703322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37555E-02 rms(broyden)= 0.37553E-02 rms(prec ) = 0.45919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 23.4556 11.9073 2.2155 2.2155 2.8111 2.6006 2.6006 1.5945 1.4911 1.4911 0.8431 0.8431 0.8842 0.8842 0.6786 0.6786 0.6871 0.6871 0.5374 0.5374 0.5551 0.4703 0.3907 0.3907 0.1427 0.3513 0.1664 0.1679 0.1752 0.1782 0.3351 0.3141 0.3014 0.3014 0.2019 0.2049 0.2854 0.2688 0.2509 0.2449 0.2379 0.2383 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35564615 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404474.92871459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97230784 PAW double counting = 61662.51000714 -60040.90758169 entropy T*S EENTRO = 0.00019722 eigenvalues EBANDS = -2577.25227887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37063662 eV energy without entropy = -417.37083384 energy(sigma->0) = -417.37070236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8262 total energy-change (2. order) :-0.3966879E-02 (-0.4079178E-05) number of electron 674.0000011 magnetization -0.0009039 augmentation part 200.2307506 magnetization -0.0025500 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.018558 electrons x Angstroem Tr[quadrupol] -14314.506411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.544031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26421E-02 rms(broyden)= 0.26419E-02 rms(prec ) = 0.32773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 23.4713 11.9939 3.4557 2.7876 2.2198 2.2198 2.1485 1.8178 1.4868 1.4868 1.2133 0.8436 0.8436 0.7542 0.7542 0.6843 0.6843 0.6656 0.6656 0.5436 0.5436 0.4959 0.3933 0.3933 0.1421 0.3681 0.1664 0.1679 0.1753 0.1782 0.3515 0.2018 0.2047 0.3162 0.3162 0.3182 0.2978 0.2815 0.2688 0.2508 0.2446 0.2380 0.2383 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.19635846 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404475.58148365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96990341 PAW double counting = 61661.82759675 -60040.22759043 entropy T*S EENTRO = 0.00020503 eigenvalues EBANDS = -2576.43937325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37460350 eV energy without entropy = -417.37480853 energy(sigma->0) = -417.37467184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7852 total energy-change (2. order) :-0.2092950E-02 (-0.3483700E-05) number of electron 674.0000011 magnetization 0.0094308 augmentation part 200.2307626 magnetization 0.0119094 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.015738 electrons x Angstroem Tr[quadrupol] -14314.515732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.367440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20677E-02 rms(broyden)= 0.20674E-02 rms(prec ) = 0.24850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3803 16.5244 11.9492 3.2154 2.2557 1.6716 1.6716 1.8688 1.4619 1.4619 1.2524 0.9215 0.9215 0.7860 0.7860 0.6386 0.6386 0.5544 0.5094 0.5094 0.4559 0.3950 0.3691 0.1507 0.3354 0.3354 0.1665 0.1685 0.1745 0.1786 0.2017 0.3177 0.3068 0.2989 0.2791 0.2686 0.2307 0.2533 0.2458 0.2423 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01977029 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404476.21581838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96963789 PAW double counting = 61661.55598909 -60039.95888726 entropy T*S EENTRO = 0.00019711 eigenvalues EBANDS = -2575.62736538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37669645 eV energy without entropy = -417.37689356 energy(sigma->0) = -417.37676215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7137 total energy-change (2. order) :-0.4234211E-03 (-0.1981937E-05) number of electron 674.0000011 magnetization 0.0064680 augmentation part 200.2303489 magnetization 0.0061688 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.014733 electrons x Angstroem Tr[quadrupol] -14314.517901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.256056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14998E-02 rms(broyden)= 0.14994E-02 rms(prec ) = 0.16023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 16.8719 12.0569 3.7782 2.2496 1.6716 1.6716 1.9283 1.5253 1.5253 1.1307 0.9165 0.9165 0.9032 0.9032 0.6311 0.6311 0.6108 0.5028 0.5028 0.4622 0.4063 0.4063 0.1430 0.3551 0.3551 0.1664 0.1681 0.1744 0.1784 0.2018 0.3198 0.3161 0.3027 0.2879 0.2288 0.2734 0.2688 0.2529 0.2386 0.2458 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90838730 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404476.61254966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97252087 PAW double counting = 61661.64493445 -60040.04240573 entropy T*S EENTRO = 0.00023150 eigenvalues EBANDS = -2575.12801878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37711987 eV energy without entropy = -417.37735137 energy(sigma->0) = -417.37719704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6841 total energy-change (2. order) :-0.5717017E-03 (-0.1110638E-05) number of electron 674.0000011 magnetization -0.0147933 augmentation part 200.2301786 magnetization -0.0145598 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.011845 electrons x Angstroem Tr[quadrupol] -14314.545173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.665310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16602E-02 rms(broyden)= 0.16599E-02 rms(prec ) = 0.22944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 17.2386 11.9681 4.0297 2.1673 2.1673 1.7604 1.7604 1.4812 1.4812 1.1478 1.1478 0.9017 0.9017 0.8904 0.6810 0.6298 0.6298 0.5213 0.5213 0.4798 0.4798 0.1187 0.4007 0.3810 0.1661 0.1676 0.1745 0.1783 0.3265 0.3265 0.2013 0.3230 0.3038 0.3038 0.2818 0.2751 0.2687 0.2292 0.2469 0.2394 0.2412 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31764370 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404476.91899680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97311591 PAW double counting = 61661.55996789 -60039.95806701 entropy T*S EENTRO = 0.00021463 eigenvalues EBANDS = -2575.23135006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37769157 eV energy without entropy = -417.37790620 energy(sigma->0) = -417.37776311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6650 total energy-change (2. order) :-0.4434471E-03 (-0.6360956E-06) number of electron 674.0000011 magnetization -0.0149713 augmentation part 200.2302625 magnetization -0.0105289 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.010200 electrons x Angstroem Tr[quadrupol] -14314.554736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.755512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14996E-02 rms(broyden)= 0.14993E-02 rms(prec ) = 0.20532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 17.2820 11.9724 4.2484 1.7603 1.7603 2.1387 1.9533 1.9533 1.4703 1.1562 1.1562 0.8985 0.8985 0.8701 0.7678 0.6317 0.6317 0.5081 0.5081 0.5286 0.4920 0.1165 0.4085 0.3913 0.3572 0.3572 0.3424 0.1661 0.1676 0.1747 0.1783 0.2019 0.2172 0.3231 0.3031 0.3031 0.2802 0.2717 0.2666 0.2393 0.2481 0.2455 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40784640 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.03393555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97297479 PAW double counting = 61661.48152274 -60039.88131748 entropy T*S EENTRO = 0.00022479 eigenvalues EBANDS = -2575.20523089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37813502 eV energy without entropy = -417.37835980 energy(sigma->0) = -417.37820995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4428 total energy-change (2. order) :-0.9674877E-04 (-0.2087379E-06) number of electron 674.0000011 magnetization -0.0105440 augmentation part 200.2302878 magnetization -0.0059788 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.009903 electrons x Angstroem Tr[quadrupol] -14314.558985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.792564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91836E-03 rms(broyden)= 0.91783E-03 rms(prec ) = 0.10510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 18.6572 12.0010 4.3205 1.8375 1.8375 2.2360 2.0494 2.0494 1.3926 1.1785 1.1785 0.8950 0.8950 0.8766 0.8766 0.6476 0.6476 0.5958 0.5389 0.5389 0.0789 0.4837 0.4837 0.3980 0.3862 0.3536 0.3536 0.1661 0.1677 0.1746 0.1783 0.2013 0.2098 0.3238 0.3238 0.3007 0.3007 0.2794 0.2703 0.2543 0.2488 0.2390 0.2451 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44489890 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.09806523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97316620 PAW double counting = 61661.50446157 -60039.90490210 entropy T*S EENTRO = 0.00023047 eigenvalues EBANDS = -2575.17780174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37823177 eV energy without entropy = -417.37846223 energy(sigma->0) = -417.37830859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5497 total energy-change (2. order) :-0.7402910E-04 (-0.2583612E-06) number of electron 674.0000011 magnetization -0.0112470 augmentation part 200.2303127 magnetization -0.0075164 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.009910 electrons x Angstroem Tr[quadrupol] -14314.561033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.822688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88646E-03 rms(broyden)= 0.88589E-03 rms(prec ) = 0.10894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 12.4758 10.8025 3.6854 2.2068 2.0530 2.0530 1.6136 1.1686 1.1686 1.1077 0.7828 0.7828 0.9004 0.8585 0.6364 0.6364 0.6523 0.0450 0.4657 0.4657 0.4444 0.4444 0.3728 0.3445 0.3445 0.1661 0.1675 0.1760 0.1779 0.3259 0.3121 0.2981 0.2236 0.2294 0.2836 0.2754 0.2631 0.2387 0.2507 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47502287 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.17958531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97340666 PAW double counting = 61661.53457600 -60039.93562234 entropy T*S EENTRO = 0.00023249 eigenvalues EBANDS = -2575.12611634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37830580 eV energy without entropy = -417.37853828 energy(sigma->0) = -417.37838329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2969 total energy-change (2. order) :-0.2292780E-04 (-0.2378611E-07) number of electron 674.0000011 magnetization -0.0056432 augmentation part 200.2303064 magnetization -0.0017895 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.009987 electrons x Angstroem Tr[quadrupol] -14314.559379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.829103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67138E-03 rms(broyden)= 0.67069E-03 rms(prec ) = 0.73708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 12.5986 11.5751 3.6850 2.3374 2.2306 2.2306 1.6116 1.3913 0.9423 0.9423 0.8201 0.8201 0.9182 0.9015 0.8154 0.6091 0.6091 0.6033 0.0510 0.4956 0.4956 0.4328 0.4328 0.3801 0.3621 0.1661 0.1675 0.1759 0.1782 0.2133 0.3257 0.3115 0.2991 0.2342 0.2379 0.2475 0.2517 0.2609 0.2740 0.2830 0.2830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48143767 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.17429961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97329603 PAW double counting = 61661.56703847 -60039.96822173 entropy T*S EENTRO = 0.00023027 eigenvalues EBANDS = -2575.13759000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37832872 eV energy without entropy = -417.37855899 energy(sigma->0) = -417.37840548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3326 total energy-change (2. order) :-0.4654599E-04 (-0.3255715E-07) number of electron 674.0000011 magnetization -0.0022311 augmentation part 200.2302749 magnetization 0.0001696 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.010049 electrons x Angstroem Tr[quadrupol] -14314.557601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.834242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49774E-03 rms(broyden)= 0.49681E-03 rms(prec ) = 0.60559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 12.6767 11.6898 3.7111 2.4143 2.3087 2.3087 1.6042 1.6042 0.9058 0.9058 1.0176 0.8084 0.8084 0.8554 0.8554 0.6222 0.6222 0.5870 0.0553 0.5011 0.5011 0.4566 0.4490 0.4064 0.3656 0.3656 0.1662 0.1675 0.1760 0.1780 0.2058 0.3239 0.3129 0.2980 0.2303 0.2856 0.2781 0.2671 0.2395 0.2433 0.2506 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48657653 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.20023011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97338103 PAW double counting = 61661.55972551 -60039.96055081 entropy T*S EENTRO = 0.00022782 eigenvalues EBANDS = -2575.11728542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37837527 eV energy without entropy = -417.37860309 energy(sigma->0) = -417.37845121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3546 total energy-change (2. order) :-0.5065305E-04 (-0.4738688E-07) number of electron 674.0000011 magnetization -0.0002860 augmentation part 200.2302377 magnetization 0.0011862 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.010216 electrons x Angstroem Tr[quadrupol] -14314.554369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.817658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48976E-03 rms(broyden)= 0.48882E-03 rms(prec ) = 0.66491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 12.7488 11.6260 3.7488 2.4802 2.4034 2.4034 1.6649 1.6649 1.2305 0.9553 0.9553 0.8169 0.8169 0.8802 0.8802 0.7549 0.6068 0.6068 0.6023 0.0540 0.4861 0.4861 0.4357 0.4357 0.3753 0.3584 0.1655 0.1676 0.1760 0.1785 0.1944 0.2225 0.3236 0.3155 0.3026 0.2938 0.2835 0.2794 0.2686 0.2392 0.2471 0.2471 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46999251 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.22582735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97346617 PAW double counting = 61661.54742274 -60039.94803149 entropy T*S EENTRO = 0.00022772 eigenvalues EBANDS = -2575.07545640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37842592 eV energy without entropy = -417.37865365 energy(sigma->0) = -417.37850183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3809 total energy-change (2. order) :-0.1141122E-03 (-0.6403041E-07) number of electron 674.0000011 magnetization -0.0004880 augmentation part 200.2301807 magnetization 0.0001812 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.010331 electrons x Angstroem Tr[quadrupol] -14314.548928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.796027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23687E-03 rms(broyden)= 0.23490E-03 rms(prec ) = 0.29609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 12.8869 11.5074 3.7709 2.6924 2.5514 2.5514 1.8871 1.6788 1.3896 0.9694 0.9694 0.8224 0.8224 0.8969 0.8659 0.8659 0.6475 0.6475 0.5719 0.5719 0.0540 0.4947 0.4448 0.4448 0.4244 0.3830 0.1655 0.1676 0.1915 0.1761 0.1780 0.3496 0.2204 0.3178 0.3178 0.3004 0.2882 0.2811 0.2811 0.2678 0.2394 0.2511 0.2467 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44836110 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.24553720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97347815 PAW double counting = 61661.51442990 -60039.91464127 entropy T*S EENTRO = 0.00022632 eigenvalues EBANDS = -2575.03463721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37854003 eV energy without entropy = -417.37876635 energy(sigma->0) = -417.37861547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3481 total energy-change (2. order) :-0.1181692E-03 (-0.5368478E-07) number of electron 674.0000011 magnetization -0.0012475 augmentation part 200.2301717 magnetization -0.0007428 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.010439 electrons x Angstroem Tr[quadrupol] -14314.543443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.773191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19344E-03 rms(broyden)= 0.19102E-03 rms(prec ) = 0.21691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 12.1815 4.6698 4.6698 3.0724 2.5643 1.7995 1.6265 1.5242 1.0232 0.6668 0.6668 0.9001 0.9001 0.6725 0.6725 0.0365 0.7293 0.6383 0.5595 0.5595 0.5612 0.4343 0.3673 0.3673 0.3622 0.1653 0.1673 0.1770 0.1862 0.3193 0.2285 0.3080 0.3002 0.2403 0.2423 0.2547 0.2547 0.2920 0.2802 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42552567 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.24170922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97335764 PAW double counting = 61661.49426850 -60039.89439298 entropy T*S EENTRO = 0.00022550 eigenvalues EBANDS = -2575.01571349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37865820 eV energy without entropy = -417.37888370 energy(sigma->0) = -417.37873337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3161 total energy-change (2. order) :-0.9120295E-04 (-0.4011854E-07) number of electron 674.0000011 magnetization -0.0005352 augmentation part 200.2302012 magnetization 0.0000369 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.010611 electrons x Angstroem Tr[quadrupol] -14314.537133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.722623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13877E-03 rms(broyden)= 0.13541E-03 rms(prec ) = 0.14238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 12.2047 4.9136 4.9136 2.9937 2.5259 1.9509 1.6384 1.6141 1.1627 0.6634 0.6634 0.8992 0.8992 0.7267 0.7267 0.7813 0.0364 0.6712 0.5661 0.5478 0.5478 0.4557 0.4027 0.4027 0.1652 0.1673 0.1772 0.1880 0.3597 0.3443 0.3178 0.2978 0.2978 0.2999 0.2246 0.2785 0.2641 0.2417 0.2417 0.2518 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37495695 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.23916874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97323825 PAW double counting = 61661.48630162 -60039.88655539 entropy T*S EENTRO = 0.00022662 eigenvalues EBANDS = -2574.96752888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37874941 eV energy without entropy = -417.37897602 energy(sigma->0) = -417.37882495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3103 total energy-change (2. order) :-0.5627360E-04 (-0.3271814E-07) number of electron 674.0000011 magnetization -0.0003488 augmentation part 200.2301934 magnetization -0.0000064 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.010711 electrons x Angstroem Tr[quadrupol] -14314.531847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.665515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96655E-04 rms(broyden)= 0.91762E-04 rms(prec ) = 0.10231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 12.2374 5.3358 5.3358 2.9791 2.5203 2.0203 1.8702 1.5956 1.3562 0.6636 0.6636 0.8990 0.8990 0.8362 0.7186 0.7186 0.7370 0.0369 0.6245 0.5795 0.5289 0.5289 0.4105 0.4105 0.3625 0.3625 0.1652 0.1673 0.1771 0.1855 0.2082 0.3307 0.3142 0.2979 0.2409 0.2409 0.2550 0.2550 0.2608 0.2881 0.2766 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31784963 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.24581587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97322852 PAW double counting = 61661.49768327 -60039.89800850 entropy T*S EENTRO = 0.00022588 eigenvalues EBANDS = -2574.90374878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37880568 eV energy without entropy = -417.37903156 energy(sigma->0) = -417.37888097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4883090E-04 (-0.4236902E-07) number of electron 674.0000011 magnetization -0.0006019 augmentation part 200.2301861 magnetization -0.0004035 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.010785 electrons x Angstroem Tr[quadrupol] -14314.524918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.573604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74277E-04 rms(broyden)= 0.67788E-04 rms(prec ) = 0.75236E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 12.2335 5.6056 5.6056 2.9982 2.5954 2.2251 1.8761 1.6644 1.4543 0.6793 0.6793 0.9821 0.8931 0.8931 0.6932 0.6932 0.7285 0.6778 0.0378 0.5846 0.5846 0.5648 0.4806 0.4023 0.4023 0.1652 0.1673 0.1773 0.1839 0.1929 0.3599 0.3382 0.3189 0.3189 0.2394 0.2394 0.2517 0.2517 0.2587 0.2992 0.2743 0.2795 0.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22593827 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.25165349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97322692 PAW double counting = 61661.49271419 -60039.89303610 entropy T*S EENTRO = 0.00022651 eigenvalues EBANDS = -2574.80605098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37885451 eV energy without entropy = -417.37908102 energy(sigma->0) = -417.37893001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.2733289E-04 (-0.1936079E-07) number of electron 674.0000011 magnetization -0.0005184 augmentation part 200.2301866 magnetization -0.0003077 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.011016 electrons x Angstroem Tr[quadrupol] -14314.507262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.257202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14211E-03 rms(broyden)= 0.13882E-03 rms(prec ) = 0.19433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2069 12.2239 6.0979 6.0979 3.3003 2.7588 2.2252 1.8776 1.7395 1.4578 1.1100 0.6610 0.6610 0.8834 0.8834 0.7661 0.7661 0.7309 0.7309 0.0227 0.6205 0.5984 0.5264 0.5264 0.4098 0.4098 0.4138 0.3614 0.1652 0.1673 0.1772 0.1856 0.1856 0.3379 0.3179 0.3179 0.2389 0.2389 0.2477 0.2568 0.2587 0.2987 0.2771 0.2810 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90953585 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.24996773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97320871 PAW double counting = 61661.49306149 -60039.89340123 entropy T*S EENTRO = 0.00022674 eigenvalues EBANDS = -2574.49132585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37888184 eV energy without entropy = -417.37910858 energy(sigma->0) = -417.37895742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2932 total energy-change (2. order) :-0.1762794E-04 (-0.2584950E-07) number of electron 674.0000011 magnetization -0.0000102 augmentation part 200.2301788 magnetization 0.0001524 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.010915 electrons x Angstroem Tr[quadrupol] -14314.499887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.124567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13026E-03 rms(broyden)= 0.12665E-03 rms(prec ) = 0.18402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 11.6925 6.5078 4.2857 3.3917 2.0147 1.7657 1.7657 1.6039 1.4044 1.0867 0.9806 0.8518 0.8076 0.0219 0.7149 0.6172 0.6172 0.5432 0.5432 0.5652 0.5289 0.4488 0.4488 0.3757 0.1650 0.1672 0.1867 0.1929 0.1929 0.3439 0.3300 0.3109 0.2972 0.2972 0.2322 0.2762 0.2762 0.2453 0.2508 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77690098 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.24490249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97318959 PAW double counting = 61661.49569965 -60039.89601841 entropy T*S EENTRO = 0.00022549 eigenvalues EBANDS = -2574.36377446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37889947 eV energy without entropy = -417.37912497 energy(sigma->0) = -417.37897464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) :-0.6447954E-05 (-0.8133179E-08) number of electron 674.0000011 magnetization -0.0000102 augmentation part 200.2301788 magnetization 0.0001524 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.010831 electrons x Angstroem Tr[quadrupol] -14314.497992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.091295 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74362975 Ewald energy TEWEN = 354601.92914687 -Hartree energ DENC = -404477.24840635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97321346 PAW double counting = 61661.49807329 -60039.89838650 entropy T*S EENTRO = 0.00022500 eigenvalues EBANDS = -2574.32703474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37890592 eV energy without entropy = -417.37913092 energy(sigma->0) = -417.37898092 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9174 2 -73.9066 3 -73.9147 4 -73.9277 5 -73.9144 6 -73.9166 7 -73.9154 8 -73.9109 9 -73.9357 10 -73.9080 11 -73.9193 12 -73.9083 13 -73.9265 14 -73.9259 15 -73.9224 16 -73.9107 17 -74.4349 18 -74.4461 19 -74.4210 20 -74.4293 21 -74.4326 22 -74.4361 23 -74.4258 24 -74.4430 25 -74.4291 26 -74.4308 27 -74.4404 28 -74.4352 29 -74.4452 30 -74.4444 31 -74.4439 32 -74.4348 33 -74.4433 34 -74.4306 35 -74.4523 36 -74.4355 37 -74.4336 38 -74.4205 39 -74.4321 40 -74.4395 41 -74.4226 42 -74.4234 43 -74.4326 44 -74.4205 45 -74.4168 46 -74.4327 47 -74.4674 48 -74.4250 49 -73.9082 50 -73.9176 51 -73.9577 52 -73.9321 53 -74.0656 54 -73.8755 55 -73.9305 56 -73.9274 57 -73.9328 58 -73.9120 59 -73.9231 60 -73.9006 61 -73.9258 62 -73.9533 63 -73.8828 64 -73.9225 65 -40.2873 66 -40.0179 67 -39.4797 68 -40.4441 69 -76.6804 70 -76.6306 71 -76.8380 72 -75.9030 73 -94.9345 E-fermi : -0.2682 XC(G=0): -5.1235 alpha+bet : -5.3837 Fermi energy: -0.2681884205 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4481 1.00000 2 -21.1446 1.00000 3 -20.8616 1.00000 4 -20.6405 1.00000 5 -12.4825 1.00000 6 -9.8657 1.00000 7 -9.6932 1.00000 8 -8.9179 1.00000 9 -8.5060 1.00000 10 -8.0321 1.00000 11 -8.0251 1.00000 12 -8.0240 1.00000 13 -8.0224 1.00000 14 -8.0211 1.00000 15 -8.0150 1.00000 16 -7.4839 1.00000 17 -7.3529 1.00000 18 -7.3046 1.00000 19 -7.1006 1.00000 20 -7.0957 1.00000 21 -7.0896 1.00000 22 -7.0256 1.00000 23 -6.9526 1.00000 24 -6.9523 1.00000 25 -6.9483 1.00000 26 -6.9361 1.00000 27 -6.9333 1.00000 28 -6.9292 1.00000 29 -6.9280 1.00000 30 -6.9235 1.00000 31 -6.9215 1.00000 32 -6.4935 1.00000 33 -6.4900 1.00000 34 -6.4885 1.00000 35 -6.3102 1.00000 36 -6.1936 1.00000 37 -6.1925 1.00000 38 -6.1873 1.00000 39 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0.000 0.000 -0.000 -0.000 -0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.74093 E6 (eV) : -19.9584 E8 (eV) : -17.7825 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390045.31562389663.25584************ -272.36153 -228.15790 -5.91480 Hartree400317.93209399999.43830************ -196.32215 -186.60659 21.90451 E(xc) -2991.42836 -2991.50064 -3009.49946 -0.29737 -0.20813 -0.10805 Local ************************808799.74477 453.27727 417.13330 -20.02173 n-local 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-.182E+02 0.168E-04 -.272E-04 0.219E-02 ----------------------------------------------------------------------------------------------- -.385E+02 -.855E+01 0.176E+02 -.142E-12 0.121E-12 -.182E-11 0.385E+02 0.855E+01 -.172E+02 0.165E-03 -.274E-03 -.490E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99558 6.36400 0.02660 0.003923 0.003445 -0.010009 9.61244 8.76595 0.02054 0.006298 -0.001601 0.003845 8.22726 6.36591 0.03263 0.002410 -0.001884 -0.009755 6.83965 8.76461 0.03851 0.003909 0.001841 -0.002197 12.37980 3.96321 0.02766 0.003672 -0.000257 -0.014110 10.99863 1.56052 0.03513 -0.004990 0.002831 -0.011010 9.61245 3.96436 0.03195 0.002278 -0.002749 -0.007735 2.68205 1.56165 0.01962 -0.000644 0.001765 -0.002682 15.15605 8.76517 0.04332 -0.001002 -0.000153 -0.006972 13.76684 6.36676 0.02530 0.004073 0.000085 -0.008588 12.38150 8.76535 0.02839 0.000222 0.001450 -0.001730 5.45547 6.36528 0.03131 -0.002419 0.001566 -0.018672 8.22586 1.56244 0.03193 0.003274 -0.001286 -0.006265 6.84287 3.96276 0.03356 -0.000821 0.002227 -0.019209 5.45416 1.56116 0.02815 0.006833 0.002376 -0.010082 4.06817 3.96263 0.02301 0.000224 0.003846 -0.024026 12.38097 7.16037 2.32097 0.004464 -0.007510 -0.001184 10.99298 4.75663 2.32816 0.020836 -0.013323 -0.015377 9.61149 7.16277 2.32281 0.000305 -0.006921 -0.009135 13.76523 4.75898 2.30842 0.000486 -0.014021 -0.010663 10.99643 9.55861 2.32623 0.005276 0.004523 -0.000217 4.06711 2.35525 2.31409 -0.010392 0.003582 -0.018463 8.22864 9.55850 2.32244 -0.005678 0.014747 -0.016930 12.38018 2.35018 2.32104 0.008390 0.006271 0.007138 8.22659 4.75937 2.32853 -0.010517 -0.002382 -0.017322 6.83757 7.15715 2.33354 -0.007231 -0.001579 -0.018261 5.45391 4.75685 2.31636 -0.013586 -0.011650 -0.013962 15.15628 7.15739 2.32990 -0.000155 -0.007087 -0.004781 9.61350 2.35276 2.32819 0.002016 -0.005843 -0.000892 13.76727 9.55879 2.33102 0.002751 -0.010585 0.002407 6.84215 2.35582 2.32624 -0.015123 0.001251 -0.006818 16.54153 9.54687 2.34627 -0.004694 -0.008575 0.000998 5.45569 3.14228 4.56747 -0.005637 -0.001096 0.020707 4.05936 5.54468 4.55563 0.008912 0.001073 0.049480 2.66264 3.14275 4.55855 0.017032 0.004058 0.021885 12.37286 5.54640 4.57057 0.014420 -0.006383 0.007622 6.84311 0.75329 4.58783 0.000182 -0.006420 0.016817 10.99589 7.95190 4.58340 -0.008407 -0.010205 0.019212 4.06493 0.75263 4.58186 -0.001849 -0.004759 0.004014 13.76702 7.95940 4.58159 -0.000077 -0.016477 0.019555 9.61281 5.54676 4.58347 -0.020224 -0.003377 0.005048 8.23903 3.14627 4.58513 -0.025836 0.004791 0.005997 6.83533 5.54396 4.57450 -0.008311 0.016281 0.058674 10.98978 3.14380 4.59182 0.006875 -0.006825 0.013928 8.22441 7.96031 4.57855 -0.001183 -0.026885 0.027347 1.28958 0.74368 4.58918 -0.014119 0.008890 0.009264 5.45270 7.93440 4.61909 0.000218 -0.038371 0.046844 9.61347 0.74647 4.59568 -0.007877 -0.017428 0.018711 6.84794 3.91448 6.86165 0.002527 0.015946 0.028075 5.44898 1.53116 6.88663 0.005497 0.017253 -0.041429 4.03524 3.90690 6.81195 0.028298 -0.007457 0.011183 8.22648 1.53760 6.90192 -0.022921 -0.002388 -0.021632 5.44750 6.31874 6.88403 -0.032673 -0.023300 0.077029 15.14305 8.74684 6.90265 0.002912 -0.016053 -0.032209 13.73902 6.34827 6.83802 0.013317 -0.024161 0.007136 12.37488 8.74817 6.88944 0.004711 -0.011024 -0.021366 2.66768 1.53024 6.88301 0.008026 0.015911 -0.025809 12.36507 3.94045 6.88323 0.003163 -0.010133 -0.041530 10.99024 1.54099 6.89917 -0.011690 -0.005679 -0.018395 9.60935 3.93925 6.91771 -0.027429 0.000121 -0.031877 9.60911 8.74491 6.88761 -0.022674 -0.019973 -0.032819 8.23446 6.35152 6.84938 -0.039305 -0.063440 0.051134 6.83958 8.74909 6.90120 -0.001788 -0.036826 -0.040358 10.98847 6.34523 6.88975 0.002765 -0.013043 -0.047979 8.43673 3.37034 9.51616 0.323278 -0.712479 0.221201 8.11087 5.35011 8.91965 -0.069698 -0.322942 0.009395 5.48420 4.87365 9.62235 -0.134268 0.223687 0.052757 4.82847 6.28431 9.62374 -0.102796 0.493122 0.398777 8.02030 5.62482 9.88358 0.236126 0.664171 0.532627 4.86932 5.47253 9.10515 0.166367 -0.295538 -0.186062 8.57986 3.29074 10.50565 -0.581707 0.335005 -0.709839 6.31008 4.35793 11.09940 -0.486623 -0.548842 -0.223945 7.75284 4.58300 11.09856 0.778076 0.496793 0.013490 ----------------------------------------------------------------------------------- total drift: -0.000456 -0.000248 -0.003937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1198396666 eV energy without entropy= -455.1200646648 energy(sigma->0) = -455.11991467 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.374 0.213 7.203 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.792 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.199 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.275 7.197 7.838 28 0.366 0.273 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.198 7.836 33 0.366 0.274 7.197 7.838 34 0.366 0.274 7.199 7.840 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.197 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.272 7.199 7.837 42 0.366 0.272 7.199 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.189 7.829 48 0.365 0.273 7.198 7.836 49 0.376 0.217 7.216 7.809 50 0.375 0.214 7.203 7.792 51 0.372 0.214 7.213 7.799 52 0.376 0.216 7.201 7.794 53 0.355 0.221 7.192 7.767 54 0.374 0.211 7.208 7.793 55 0.375 0.214 7.210 7.799 56 0.376 0.215 7.201 7.792 57 0.376 0.215 7.201 7.792 58 0.375 0.214 7.204 7.792 59 0.376 0.215 7.201 7.791 60 0.376 0.216 7.207 7.799 61 0.376 0.215 7.202 7.792 62 0.380 0.223 7.212 7.815 63 0.373 0.211 7.207 7.791 64 0.375 0.215 7.202 7.792 65 1.135 0.612 0.337 2.084 66 1.121 0.652 0.326 2.099 67 1.128 0.663 0.336 2.127 68 1.190 0.642 0.362 2.195 69 0.149 0.638 0.000 0.787 70 0.147 0.641 0.000 0.788 71 0.152 0.629 0.000 0.781 72 0.153 0.630 0.000 0.783 73 0.520 0.672 0.102 1.294 -------------------------------------------------- tot 29.38 21.39 462.30 513.06 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 -0.000 0.000 0.000 68 -0.000 -0.000 -0.000 -0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 0.000 0.000 0.000 0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6055.926 User time (sec): 4810.235 System time (sec): 1245.691 Elapsed time (sec): 6066.688 Maximum memory used (kb): 217464. Average memory used (kb): N/A Minor page faults: 222741 Major page faults: 0 Voluntary context switches: 3183